2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile

C15H9FN2O3 — CID 72547797

IUPAC2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)cc(O)c(O)c2C#N)ccc1F
InChIInChI=1S/C15H9FN2O3/c1-21-13-5-8(2-3-11(13)16)14-9(6-17)4-12(19)15(20)10(14)7-18/h2-5,19-20H,1H3
InChIKeyBSOFKRUNZCXJRX-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.66
Rot. Bonds2

About 2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile

2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile (PubChem CID 72547797) has the molecular formula C15H9FN2O3 and a molecular weight of 284.25 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile
PubChem CID72547797
Molecular FormulaC15H9FN2O3
Molecular Weight284.25 g/mol
Exact Mass284.06
IUPAC Name2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)cc(O)c(O)c2C#N)ccc1F
InChIInChI=1S/C15H9FN2O3/c1-21-13-5-8(2-3-11(13)16)14-9(6-17)4-12(19)15(20)10(14)7-18/h2-5,19-20H,1H3
InChIKeyBSOFKRUNZCXJRX-UHFFFAOYSA-N
XLogP2.66
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile (CID 72547797) is 2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile is COc1cc(-c2c(C#N)cc(O)c(O)c2C#N)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The InChIKey is BSOFKRUNZCXJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O3/c1-21-13-5-8(2-3-11(13)16)14-9(6-17)4-12(19)15(20)10(14)7-18/h2-5,19-20H,1H3.
What are the key properties of 2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile?
2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile has a molecular weight of 284.25 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 72547797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).